[(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate

C19H30ClNO6S — CID 51049444

IUPAC[(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate
SMILESCO[C@H]1C(C2(C)OC2CC=C(C)C)[C@@](O)(SC)CC[C@H]1OC(=O)NC(=O)CCl
InChIInChI=1S/C19H30ClNO6S/c1-11(2)6-7-13-18(3,27-13)16-15(25-4)12(8-9-19(16,24)28-5)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13?,15-,16?,18?,19+/m1/s1
InChIKeyPZMOSLCVSVSCNC-APXLSYJBSA-N
MW435.97 g/mol
LogP2.84
Rot. Bonds7

About [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate

[(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate (PubChem CID 51049444) has the molecular formula C19H30ClNO6S and a molecular weight of 435.97 g/mol. Its IUPAC name is [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate
PubChem CID51049444
Molecular FormulaC19H30ClNO6S
Molecular Weight435.97 g/mol
Exact Mass435.15
IUPAC Name[(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate
SMILESCO[C@H]1C(C2(C)OC2CC=C(C)C)[C@@](O)(SC)CC[C@H]1OC(=O)NC(=O)CCl
InChIInChI=1S/C19H30ClNO6S/c1-11(2)6-7-13-18(3,27-13)16-15(25-4)12(8-9-19(16,24)28-5)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13?,15-,16?,18?,19+/m1/s1
InChIKeyPZMOSLCVSVSCNC-APXLSYJBSA-N
XLogP2.84
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate (CID 51049444) is [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate is CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@@](O)(SC)CC[C@H]1OC(=O)NC(=O)CCl.
What is the InChIKey of [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate?
The InChIKey is PZMOSLCVSVSCNC-APXLSYJBSA-N. The full InChI is InChI=1S/C19H30ClNO6S/c1-11(2)6-7-13-18(3,27-13)16-15(25-4)12(8-9-19(16,24)28-5)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13?,15-,16?,18?,19+/m1/s1.
What are the key properties of [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate?
[(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate has a molecular weight of 435.97 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-hydroxy-2-methoxy-3-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-methylsulfanylcyclohexyl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 51049444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).